methyl 5-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 571160
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-24-17(23)6-2-5-16(22)21-9-3-4-13(11-21)20-12-7-8-14(18)15(19)10-12/h7-8,10,13,20H,2-6,9,11H2,1H3
• InChIKey: GRPGDBNTAAJMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8501756
• LogD (pH = 7.4): 1.8577591
• Log P: 1.8578566
• Molar Refractivity: 86.4495 cm^3
• Polarizability: 32.429333 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.47
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6